{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine

• ChemBase编号: 333636
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1n2c(cc1CN(Cc1n[nH]c(c1)COC)C)CNCCC2
• Canonical SMILES: COCc1[nH]nc(c1)CN(Cc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C15H24N6O/c1-20(9-12-6-14(11-22-2)18-17-12)10-13-7-15-8-16-4-3-5-21(15)19-13/h6-7,16H,3-5,8-11H2,1-2H3,(H,17,18)
• InChIKey: MVJUWEIQGXSHEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: {[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: 1-[5-(methoxymethyl)-1H-pyrazol-3-yl]-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 11.781787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4125898
• LogD (pH = 7.4): -1.5643626
• Log P: -0.30333385
• 摩尔折射率: 98.2262 cm^3
• 极化性: 33.039833 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.83
• LOG S: -1.01
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6